REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1zuz_1_A DATA FIRST_RESID 4 DATA SEQUENCE LTEEQIAEFK EAFSLFDKDG DGTITTKELG TVMRSLGQNP TEAELQDMIN DATA SEQUENCE EVDADGNGTI DFPEFLTMMA RKMKDTDSEE EIREAFRVFD KDGNGYISAA DATA SEQUENCE ELRHVMTNLG EKLTDEEVDE MIREADIDGD GQVNYEEFVQ MMTAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.889 176.870 0.031 0.000 1.165 4 L CA 0.000 54.877 54.840 0.062 0.000 0.813 4 L CB 0.000 42.119 42.059 0.100 0.000 0.961 5 T N -0.531 114.024 114.554 0.003 0.000 2.902 5 T HA 0.448 4.795 4.350 -0.005 0.000 0.280 5 T C 0.829 175.510 174.700 -0.032 0.000 0.992 5 T CA -0.347 61.743 62.100 -0.017 0.000 1.015 5 T CB 1.404 70.254 68.868 -0.029 0.000 1.044 5 T HN 0.656 nan 8.240 nan 0.000 0.520 6 E N 0.132 120.316 120.200 -0.026 0.000 2.153 6 E HA -0.159 4.188 4.350 -0.005 0.000 0.194 6 E C 1.808 178.376 176.600 -0.053 0.000 0.988 6 E CA 1.079 57.462 56.400 -0.029 0.000 0.811 6 E CB -0.012 29.677 29.700 -0.019 0.000 0.746 6 E HN 0.799 nan 8.360 nan 0.000 0.466 7 E N 1.613 121.776 120.200 -0.062 0.000 2.072 7 E HA -0.193 4.154 4.350 -0.005 0.000 0.191 7 E C 1.919 178.428 176.600 -0.152 0.000 0.985 7 E CA 1.408 57.762 56.400 -0.078 0.000 0.801 7 E CB -0.058 29.607 29.700 -0.058 0.000 0.750 7 E HN 0.233 nan 8.360 nan 0.000 0.452 8 Q N -0.236 119.437 119.800 -0.212 0.000 2.084 8 Q HA -0.116 4.221 4.340 -0.005 0.000 0.202 8 Q C 2.389 177.912 176.000 -0.795 0.000 0.978 8 Q CA 1.683 57.206 55.803 -0.466 0.000 0.844 8 Q CB -0.182 28.336 28.738 -0.368 0.000 0.898 8 Q HN 0.393 nan 8.270 nan 0.000 0.426 9 I N 0.539 120.891 120.570 -0.363 0.000 2.179 9 I HA -0.287 3.879 4.170 -0.005 0.000 0.242 9 I C 2.448 178.555 176.117 -0.016 0.000 1.088 9 I CA 0.979 62.221 61.300 -0.095 0.000 1.357 9 I CB -0.462 37.569 38.000 0.051 0.000 1.051 9 I HN 0.162 nan 8.210 nan 0.000 0.409 10 A N 0.578 123.368 122.820 -0.049 0.000 1.908 10 A HA -0.255 4.062 4.320 -0.005 0.000 0.218 10 A C 2.195 179.802 177.584 0.038 0.000 1.181 10 A CA 1.935 53.979 52.037 0.010 0.000 0.627 10 A CB -0.641 18.354 19.000 -0.009 0.000 0.818 10 A HN 0.481 nan 8.150 nan 0.000 0.445 11 E N -1.025 119.140 120.200 -0.059 0.000 2.077 11 E HA -0.163 4.184 4.350 -0.005 0.000 0.193 11 E C 1.700 178.404 176.600 0.173 0.000 0.989 11 E CA 1.320 57.718 56.400 -0.004 0.000 0.800 11 E CB -0.318 29.319 29.700 -0.104 0.000 0.746 11 E HN 0.668 nan 8.360 nan 0.000 0.452 12 F N 1.597 121.691 119.950 0.240 0.000 2.102 12 F HA -0.135 4.389 4.527 -0.006 0.000 0.298 12 F C 2.142 178.191 175.800 0.414 0.000 1.105 12 F CA 0.988 59.185 58.000 0.328 0.000 1.239 12 F CB -0.691 38.543 39.000 0.390 0.000 0.991 12 F HN -0.117 nan 8.300 nan 0.000 0.474 13 K N 0.179 120.951 120.400 0.620 0.000 2.032 13 K HA -0.249 4.068 4.320 -0.005 0.000 0.209 13 K C 2.105 178.925 176.600 0.365 0.000 1.048 13 K CA 1.804 58.397 56.287 0.511 0.000 0.927 13 K CB -0.420 32.246 32.500 0.276 0.000 0.712 13 K HN 0.316 nan 8.250 nan 0.000 0.441 14 E N 0.491 120.847 120.200 0.261 0.000 2.038 14 E HA -0.236 4.111 4.350 -0.005 0.000 0.195 14 E C 1.962 178.686 176.600 0.206 0.000 1.000 14 E CA 1.298 57.810 56.400 0.187 0.000 0.803 14 E CB -0.076 29.706 29.700 0.138 0.000 0.750 14 E HN 0.328 nan 8.360 nan 0.000 0.448 15 A N 0.586 123.580 122.820 0.289 0.000 1.883 15 A HA -0.213 4.104 4.320 -0.005 0.000 0.217 15 A C 2.070 179.799 177.584 0.240 0.000 1.186 15 A CA 1.554 53.804 52.037 0.355 0.000 0.624 15 A CB -1.067 18.271 19.000 0.564 0.000 0.822 15 A HN 0.522 nan 8.150 nan 0.000 0.444 16 F N 1.708 121.590 119.950 -0.113 0.000 2.126 16 F HA -0.243 4.282 4.527 -0.004 0.000 0.299 16 F C 2.851 178.568 175.800 -0.139 0.000 1.096 16 F CA 2.199 59.868 58.000 -0.551 0.000 1.255 16 F CB -0.187 38.580 39.000 -0.389 0.000 0.997 16 F HN 0.344 nan 8.300 nan 0.000 0.479 17 S N 0.494 116.274 115.700 0.133 0.000 2.399 17 S HA -0.217 4.249 4.470 -0.005 0.000 0.231 17 S C 2.060 176.631 174.600 -0.048 0.000 1.022 17 S CA 1.519 59.758 58.200 0.065 0.000 0.983 17 S CB -1.120 62.151 63.200 0.117 0.000 0.803 17 S HN 0.515 nan 8.310 nan 0.000 0.480 18 L N -0.870 120.316 121.223 -0.062 0.000 2.131 18 L HA -0.018 4.319 4.340 -0.005 0.000 0.210 18 L C 2.312 178.988 176.870 -0.324 0.000 1.092 18 L CA 1.424 56.151 54.840 -0.188 0.000 0.759 18 L CB -0.541 41.379 42.059 -0.233 0.000 0.903 18 L HN 0.308 nan 8.230 nan 0.000 0.435 19 F N -0.644 119.154 119.950 -0.253 0.000 2.262 19 F HA -0.052 4.472 4.527 -0.005 0.000 0.292 19 F C 1.409 177.017 175.800 -0.320 0.000 1.081 19 F CA 0.303 58.131 58.000 -0.286 0.000 1.355 19 F CB -0.114 38.658 39.000 -0.381 0.000 1.069 19 F HN -0.052 nan 8.300 nan 0.000 0.506 20 D N 0.978 121.221 120.400 -0.262 0.000 2.600 20 D HA 0.013 4.650 4.640 -0.005 0.000 0.226 20 D C 1.234 177.477 176.300 -0.094 0.000 1.119 20 D CA 0.184 54.039 54.000 -0.242 0.000 1.051 20 D CB 0.050 40.635 40.800 -0.358 0.000 1.106 20 D HN -0.097 nan 8.370 nan 0.000 0.491 21 K N 1.119 121.475 120.400 -0.073 0.000 2.063 21 K HA -0.150 4.167 4.320 -0.005 0.000 0.208 21 K C 1.206 177.791 176.600 -0.025 0.000 1.048 21 K CA 1.208 57.465 56.287 -0.050 0.000 0.928 21 K CB -0.214 32.256 32.500 -0.050 0.000 0.713 21 K HN 0.500 nan 8.250 nan 0.000 0.442 22 D N -0.857 119.534 120.400 -0.016 0.000 2.340 22 D HA 0.030 4.666 4.640 -0.005 0.000 0.220 22 D C 0.988 177.299 176.300 0.017 0.000 1.039 22 D CA 0.733 54.734 54.000 0.001 0.000 0.866 22 D CB -0.178 40.623 40.800 0.003 0.000 0.913 22 D HN 0.239 nan 8.370 nan 0.000 0.523 23 G N 1.796 110.612 108.800 0.027 0.000 2.179 23 G HA2 -0.321 3.636 3.960 -0.005 0.000 0.257 23 G HA3 -0.321 3.636 3.960 -0.005 0.000 0.257 23 G C 0.571 175.519 174.900 0.080 0.000 1.010 23 G CA 0.597 45.734 45.100 0.061 0.000 0.736 23 G HN 0.577 nan 8.290 nan 0.000 0.513 24 D N -0.455 119.992 120.400 0.077 0.000 2.339 24 D HA 0.326 4.963 4.640 -0.005 0.000 0.217 24 D C 1.788 178.160 176.300 0.120 0.000 1.050 24 D CA 0.693 54.740 54.000 0.078 0.000 0.856 24 D CB -0.543 40.289 40.800 0.053 0.000 0.922 24 D HN 1.544 nan 8.370 nan 0.000 0.518 25 G N 0.205 109.132 108.800 0.211 0.000 2.176 25 G HA2 -0.225 3.732 3.960 -0.005 0.000 0.253 25 G HA3 -0.225 3.732 3.960 -0.005 0.000 0.253 25 G C 0.351 175.482 174.900 0.384 0.000 0.979 25 G CA 0.570 45.861 45.100 0.317 0.000 0.641 25 G HN 0.887 nan 8.290 nan 0.000 0.530 26 T N -1.352 113.352 114.554 0.251 0.000 2.876 26 T HA 0.743 5.090 4.350 -0.005 0.000 0.289 26 T C -0.239 174.486 174.700 0.042 0.000 1.014 26 T CA -0.900 61.316 62.100 0.193 0.000 0.986 26 T CB 2.278 71.213 68.868 0.111 0.000 1.021 26 T HN 0.551 nan 8.240 nan 0.000 0.458 27 I N 3.946 124.503 120.570 -0.021 0.000 2.315 27 I HA 0.336 4.503 4.170 -0.005 0.000 0.291 27 I C 1.203 177.302 176.117 -0.030 0.000 1.006 27 I CA -0.655 60.578 61.300 -0.112 0.000 1.265 27 I CB 1.608 39.468 38.000 -0.232 0.000 1.387 27 I HN 0.926 nan 8.210 nan 0.000 0.475 28 T N 0.180 114.723 114.554 -0.017 0.000 2.862 28 T HA 0.175 4.522 4.350 -0.005 0.000 0.276 28 T C 1.407 176.110 174.700 0.005 0.000 0.974 28 T CA -0.087 62.013 62.100 0.000 0.000 0.966 28 T CB 1.344 70.214 68.868 0.004 0.000 1.072 28 T HN 0.720 nan 8.240 nan 0.000 0.538 29 T N -1.464 113.095 114.554 0.008 0.000 2.788 29 T HA -0.129 4.218 4.350 -0.005 0.000 0.268 29 T C 1.789 176.499 174.700 0.017 0.000 1.044 29 T CA 1.142 63.250 62.100 0.013 0.000 1.139 29 T CB -0.482 68.391 68.868 0.010 0.000 0.867 29 T HN 0.675 nan 8.240 nan 0.000 0.454 30 K N 1.159 121.565 120.400 0.011 0.000 2.044 30 K HA -0.203 4.114 4.320 -0.005 0.000 0.210 30 K C 2.407 179.014 176.600 0.012 0.000 1.049 30 K CA 1.961 58.253 56.287 0.008 0.000 0.927 30 K CB -0.177 32.325 32.500 0.003 0.000 0.713 30 K HN 0.568 nan 8.250 nan 0.000 0.443 31 E N 0.360 120.568 120.200 0.014 0.000 2.046 31 E HA -0.182 4.164 4.350 -0.005 0.000 0.190 31 E C 2.014 178.663 176.600 0.080 0.000 0.982 31 E CA 0.823 57.236 56.400 0.021 0.000 0.800 31 E CB -0.089 29.612 29.700 0.002 0.000 0.756 31 E HN 0.140 nan 8.360 nan 0.000 0.449 32 L N 0.875 122.164 121.223 0.110 0.000 2.012 32 L HA -0.110 4.227 4.340 -0.005 0.000 0.210 32 L C 2.223 179.174 176.870 0.135 0.000 1.073 32 L CA 2.306 57.261 54.840 0.192 0.000 0.748 32 L CB -0.996 41.119 42.059 0.093 0.000 0.891 32 L HN 0.139 nan 8.230 nan 0.000 0.431 33 G N -2.185 106.655 108.800 0.067 0.000 2.442 33 G HA2 -0.273 3.684 3.960 -0.005 0.000 0.219 33 G HA3 -0.273 3.684 3.960 -0.005 0.000 0.219 33 G C 1.439 176.350 174.900 0.018 0.000 1.141 33 G CA 1.259 46.382 45.100 0.038 0.000 0.763 33 G HN 0.451 nan 8.290 nan 0.000 0.554 34 T N 0.832 115.391 114.554 0.007 0.000 2.684 34 T HA -0.129 4.218 4.350 -0.005 0.000 0.267 34 T C 2.544 177.212 174.700 -0.053 0.000 1.036 34 T CA 1.330 63.416 62.100 -0.024 0.000 1.148 34 T CB -0.318 68.530 68.868 -0.034 0.000 0.863 34 T HN 0.077 nan 8.240 nan 0.000 0.436 35 V N 1.777 121.651 119.914 -0.066 0.000 2.295 35 V HA -0.186 3.931 4.120 -0.005 0.000 0.246 35 V C 2.653 178.703 176.094 -0.074 0.000 1.049 35 V CA 1.448 63.659 62.300 -0.149 0.000 1.024 35 V CB -0.610 31.008 31.823 -0.341 0.000 0.648 35 V HN 0.433 nan 8.190 nan 0.000 0.447 36 M N -0.500 119.105 119.600 0.008 0.000 2.088 36 M HA -0.264 4.213 4.480 -0.005 0.000 0.256 36 M C 2.397 178.691 176.300 -0.011 0.000 1.071 36 M CA 2.066 57.379 55.300 0.021 0.000 1.097 36 M CB -1.139 31.489 32.600 0.046 0.000 1.315 36 M HN 0.203 nan 8.290 nan 0.000 0.406 37 R N 0.543 121.034 120.500 -0.015 0.000 2.091 37 R HA -0.126 4.211 4.340 -0.005 0.000 0.238 37 R C 2.488 178.766 176.300 -0.038 0.000 1.136 37 R CA 2.045 58.131 56.100 -0.022 0.000 0.959 37 R CB -0.546 29.743 30.300 -0.020 0.000 0.856 37 R HN 0.592 nan 8.270 nan 0.000 0.437 38 S N 0.039 115.703 115.700 -0.059 0.000 2.419 38 S HA -0.090 4.377 4.470 -0.005 0.000 0.233 38 S C 1.517 176.067 174.600 -0.084 0.000 1.016 38 S CA 0.961 59.113 58.200 -0.080 0.000 0.974 38 S CB -0.198 62.934 63.200 -0.114 0.000 0.786 38 S HN 0.308 nan 8.310 nan 0.000 0.492 39 L N 1.008 122.183 121.223 -0.080 0.000 2.653 39 L HA 0.384 4.721 4.340 -0.005 0.000 0.232 39 L C 1.730 178.567 176.870 -0.056 0.000 1.169 39 L CA 0.246 55.035 54.840 -0.086 0.000 0.951 39 L CB -0.625 41.383 42.059 -0.085 0.000 1.181 39 L HN 0.609 nan 8.230 nan 0.000 0.460 40 G N -0.450 108.327 108.800 -0.040 0.000 2.175 40 G HA2 -0.235 3.721 3.960 -0.005 0.000 0.244 40 G HA3 -0.235 3.721 3.960 -0.005 0.000 0.244 40 G C 0.227 175.118 174.900 -0.015 0.000 0.982 40 G CA -0.212 44.872 45.100 -0.026 0.000 0.641 40 G HN 0.445 nan 8.290 nan 0.000 0.527 41 Q N -0.600 119.194 119.800 -0.011 0.000 2.193 41 Q HA 0.617 4.954 4.340 -0.005 0.000 0.246 41 Q C -0.350 175.651 176.000 0.001 0.000 0.959 41 Q CA -0.528 55.275 55.803 -0.001 0.000 0.904 41 Q CB 0.779 29.522 28.738 0.008 0.000 1.238 41 Q HN 0.324 nan 8.270 nan 0.000 0.469 42 N N 1.168 119.870 118.700 0.004 0.000 2.703 42 N HA 0.204 4.941 4.740 -0.005 0.000 0.283 42 N C -2.591 172.923 175.510 0.007 0.000 1.851 42 N CA -0.727 52.325 53.050 0.004 0.000 0.826 42 N CB 0.839 39.326 38.487 0.001 0.000 1.239 42 N HN 0.359 nan 8.380 nan 0.000 0.495 43 P HA 0.090 nan 4.420 nan 0.000 0.275 43 P C 0.255 177.561 177.300 0.010 0.000 1.228 43 P CA -0.118 62.989 63.100 0.012 0.000 0.786 43 P CB 0.776 32.488 31.700 0.019 0.000 0.927 44 T N -1.477 113.081 114.554 0.008 0.000 2.813 44 T HA 0.039 4.386 4.350 -0.005 0.000 0.297 44 T C 1.263 175.968 174.700 0.007 0.000 1.036 44 T CA -0.209 61.895 62.100 0.006 0.000 1.044 44 T CB 0.894 69.766 68.868 0.005 0.000 0.993 44 T HN 0.436 nan 8.240 nan 0.000 0.535 45 E N 1.234 121.438 120.200 0.006 0.000 2.085 45 E HA -0.117 4.229 4.350 -0.005 0.000 0.194 45 E C 2.247 178.851 176.600 0.006 0.000 0.994 45 E CA 1.898 58.302 56.400 0.006 0.000 0.801 45 E CB -0.961 28.742 29.700 0.005 0.000 0.743 45 E HN 0.808 nan 8.360 nan 0.000 0.453 46 A N 0.485 123.308 122.820 0.005 0.000 1.902 46 A HA -0.202 4.115 4.320 -0.005 0.000 0.217 46 A C 2.089 179.676 177.584 0.004 0.000 1.181 46 A CA 1.721 53.761 52.037 0.004 0.000 0.623 46 A CB -0.627 18.375 19.000 0.003 0.000 0.818 46 A HN 0.383 nan 8.150 nan 0.000 0.443 47 E N -0.108 120.095 120.200 0.005 0.000 2.058 47 E HA -0.175 4.172 4.350 -0.005 0.000 0.194 47 E C 1.940 178.544 176.600 0.006 0.000 0.997 47 E CA 1.297 57.700 56.400 0.006 0.000 0.801 47 E CB -0.335 29.369 29.700 0.007 0.000 0.746 47 E HN 0.630 nan 8.360 nan 0.000 0.450 48 L N 0.622 121.850 121.223 0.009 0.000 2.042 48 L HA -0.265 4.072 4.340 -0.005 0.000 0.210 48 L C 2.715 179.588 176.870 0.005 0.000 1.076 48 L CA 1.195 56.041 54.840 0.011 0.000 0.749 48 L CB -0.347 41.721 42.059 0.015 0.000 0.893 48 L HN 0.136 nan 8.230 nan 0.000 0.432 49 Q N 0.180 119.982 119.800 0.004 0.000 2.084 49 Q HA -0.218 4.119 4.340 -0.005 0.000 0.202 49 Q C 1.789 177.789 176.000 -0.001 0.000 0.978 49 Q CA 1.750 57.554 55.803 0.002 0.000 0.844 49 Q CB -0.144 28.596 28.738 0.003 0.000 0.898 49 Q HN 0.393 nan 8.270 nan 0.000 0.426 50 D N -0.687 119.713 120.400 -0.001 0.000 2.144 50 D HA -0.162 4.475 4.640 -0.005 0.000 0.199 50 D C 1.808 178.103 176.300 -0.008 0.000 0.984 50 D CA 1.285 55.283 54.000 -0.004 0.000 0.834 50 D CB -0.150 40.649 40.800 -0.002 0.000 0.955 50 D HN 0.386 nan 8.370 nan 0.000 0.465 51 M N 0.070 119.666 119.600 -0.008 0.000 2.080 51 M HA -0.138 4.339 4.480 -0.005 0.000 0.260 51 M C 2.355 178.641 176.300 -0.023 0.000 1.068 51 M CA 1.221 56.511 55.300 -0.016 0.000 1.109 51 M CB -0.217 32.375 32.600 -0.013 0.000 1.342 51 M HN -0.017 nan 8.290 nan 0.000 0.405 52 I N 0.422 120.982 120.570 -0.017 0.000 2.179 52 I HA -0.322 3.844 4.170 -0.005 0.000 0.242 52 I C 1.979 178.088 176.117 -0.012 0.000 1.088 52 I CA 1.132 62.423 61.300 -0.015 0.000 1.357 52 I CB -0.742 37.255 38.000 -0.006 0.000 1.051 52 I HN 0.348 nan 8.210 nan 0.000 0.409 53 N N 0.983 119.678 118.700 -0.008 0.000 2.192 53 N HA -0.207 4.530 4.740 -0.005 0.000 0.188 53 N C 1.621 177.124 175.510 -0.012 0.000 1.013 53 N CA 1.213 54.259 53.050 -0.007 0.000 0.863 53 N CB -0.388 38.096 38.487 -0.005 0.000 0.990 53 N HN 0.468 nan 8.380 nan 0.000 0.430 54 E N -0.004 120.185 120.200 -0.018 0.000 2.118 54 E HA -0.128 4.219 4.350 -0.005 0.000 0.195 54 E C 1.448 178.031 176.600 -0.028 0.000 0.992 54 E CA 1.470 57.856 56.400 -0.023 0.000 0.804 54 E CB 0.118 29.800 29.700 -0.029 0.000 0.741 54 E HN 0.415 nan 8.360 nan 0.000 0.458 55 V N -1.952 117.944 119.914 -0.030 0.000 3.477 55 V HA 0.143 4.260 4.120 -0.005 0.000 0.297 55 V C 0.370 176.455 176.094 -0.015 0.000 1.433 55 V CA -0.186 62.094 62.300 -0.033 0.000 1.052 55 V CB 0.440 32.232 31.823 -0.052 0.000 0.895 55 V HN -0.116 nan 8.190 nan 0.000 0.438 56 D N 1.948 122.344 120.400 -0.007 0.000 2.600 56 D HA 0.443 5.080 4.640 -0.005 0.000 0.226 56 D C 1.450 177.752 176.300 0.003 0.000 1.119 56 D CA 0.688 54.691 54.000 0.004 0.000 1.051 56 D CB 0.934 41.738 40.800 0.006 0.000 1.106 56 D HN 0.417 nan 8.370 nan 0.000 0.491 57 A N 2.898 125.720 122.820 0.002 0.000 1.972 57 A HA -0.172 4.145 4.320 -0.005 0.000 0.219 57 A C 1.687 179.274 177.584 0.005 0.000 1.169 57 A CA 1.455 53.492 52.037 0.001 0.000 0.635 57 A CB -0.124 18.875 19.000 -0.002 0.000 0.810 57 A HN 0.549 nan 8.150 nan 0.000 0.446 58 D N -2.256 118.150 120.400 0.011 0.000 2.339 58 D HA 0.251 4.888 4.640 -0.005 0.000 0.217 58 D C 1.162 177.469 176.300 0.011 0.000 1.050 58 D CA 0.780 54.788 54.000 0.012 0.000 0.856 58 D CB -0.699 40.111 40.800 0.017 0.000 0.922 58 D HN 0.709 nan 8.370 nan 0.000 0.518 59 G N 1.947 110.754 108.800 0.010 0.000 2.168 59 G HA2 -0.396 3.560 3.960 -0.005 0.000 0.257 59 G HA3 -0.396 3.560 3.960 -0.005 0.000 0.257 59 G C 0.803 175.710 174.900 0.011 0.000 0.997 59 G CA 0.604 45.709 45.100 0.009 0.000 0.708 59 G HN 0.592 nan 8.290 nan 0.000 0.520 60 N N 0.361 119.071 118.700 0.016 0.000 2.461 60 N HA 0.329 5.066 4.740 -0.005 0.000 0.188 60 N C 1.725 177.246 175.510 0.018 0.000 1.134 60 N CA 0.989 54.050 53.050 0.018 0.000 0.878 60 N CB -0.320 38.180 38.487 0.022 0.000 0.972 60 N HN 1.620 nan 8.380 nan 0.000 0.456 61 G N -0.764 108.045 108.800 0.016 0.000 2.176 61 G HA2 -0.280 3.677 3.960 -0.005 0.000 0.253 61 G HA3 -0.280 3.677 3.960 -0.005 0.000 0.253 61 G C 0.128 175.037 174.900 0.017 0.000 0.979 61 G CA 0.812 45.920 45.100 0.014 0.000 0.641 61 G HN 0.895 nan 8.290 nan 0.000 0.530 62 T N -1.721 112.848 114.554 0.025 0.000 2.887 62 T HA 0.748 5.095 4.350 -0.005 0.000 0.292 62 T C -0.164 174.565 174.700 0.048 0.000 1.087 62 T CA -0.906 61.212 62.100 0.031 0.000 1.009 62 T CB 2.351 71.240 68.868 0.036 0.000 1.203 62 T HN 0.553 nan 8.240 nan 0.000 0.518 63 I N 2.888 123.492 120.570 0.058 0.000 2.304 63 I HA 0.328 4.495 4.170 -0.005 0.000 0.291 63 I C 0.020 176.261 176.117 0.206 0.000 1.018 63 I CA -0.704 60.657 61.300 0.101 0.000 1.260 63 I CB 0.806 38.853 38.000 0.079 0.000 1.390 63 I HN 0.783 nan 8.210 nan 0.000 0.475 64 D N 5.030 125.552 120.400 0.203 0.000 2.478 64 D HA 0.088 4.725 4.640 -0.005 0.000 0.263 64 D C 0.884 177.318 176.300 0.223 0.000 1.153 64 D CA -0.484 53.663 54.000 0.246 0.000 1.038 64 D CB 0.605 41.487 40.800 0.137 0.000 1.120 64 D HN 0.366 nan 8.370 nan 0.000 0.564 65 F N 0.483 120.321 119.950 -0.186 0.000 2.069 65 F HA -0.059 4.465 4.527 -0.005 0.000 0.298 65 F C -0.803 174.943 175.800 -0.090 0.000 1.113 65 F CA 1.850 59.605 58.000 -0.407 0.000 1.214 65 F CB -1.025 37.626 39.000 -0.582 0.000 0.978 65 F HN 0.307 nan 8.300 nan 0.000 0.474 66 P HA -0.174 nan 4.420 nan 0.000 0.218 66 P C 1.020 178.305 177.300 -0.025 0.000 1.149 66 P CA 1.783 64.910 63.100 0.045 0.000 0.817 66 P CB -0.190 31.545 31.700 0.059 0.000 0.785 67 E N -1.186 119.025 120.200 0.019 0.000 2.150 67 E HA -0.153 4.194 4.350 -0.005 0.000 0.193 67 E C 1.859 178.452 176.600 -0.012 0.000 0.985 67 E CA 0.653 57.057 56.400 0.006 0.000 0.814 67 E CB -0.593 29.132 29.700 0.042 0.000 0.752 67 E HN 0.197 nan 8.360 nan 0.000 0.466 68 F N 1.413 121.286 119.950 -0.128 0.000 2.146 68 F HA -0.130 4.394 4.527 -0.006 0.000 0.298 68 F C 1.837 177.470 175.800 -0.278 0.000 1.096 68 F CA 1.131 59.022 58.000 -0.182 0.000 1.275 68 F CB -0.074 38.890 39.000 -0.060 0.000 1.008 68 F HN -0.091 nan 8.300 nan 0.000 0.480 69 L N -0.464 120.541 121.223 -0.364 0.000 2.042 69 L HA -0.273 4.064 4.340 -0.005 0.000 0.210 69 L C 2.330 178.973 176.870 -0.379 0.000 1.076 69 L CA 1.905 56.451 54.840 -0.490 0.000 0.749 69 L CB -1.328 40.469 42.059 -0.437 0.000 0.893 69 L HN 0.160 nan 8.230 nan 0.000 0.432 70 T N -0.375 114.026 114.554 -0.255 0.000 2.708 70 T HA -0.275 4.071 4.350 -0.005 0.000 0.266 70 T C 1.835 176.406 174.700 -0.215 0.000 1.037 70 T CA 1.698 63.684 62.100 -0.189 0.000 1.146 70 T CB -0.208 68.589 68.868 -0.119 0.000 0.865 70 T HN 0.304 nan 8.240 nan 0.000 0.435 71 M N 0.477 119.915 119.600 -0.269 0.000 2.080 71 M HA -0.117 4.360 4.480 -0.005 0.000 0.260 71 M C 2.221 178.324 176.300 -0.328 0.000 1.068 71 M CA 1.806 56.936 55.300 -0.284 0.000 1.109 71 M CB -0.280 32.121 32.600 -0.332 0.000 1.342 71 M HN 0.227 nan 8.290 nan 0.000 0.405 72 M N -0.160 119.147 119.600 -0.488 0.000 2.086 72 M HA -0.160 4.317 4.480 -0.005 0.000 0.261 72 M C 2.410 178.579 176.300 -0.219 0.000 1.067 72 M CA 1.748 56.817 55.300 -0.386 0.000 1.116 72 M CB -0.778 31.535 32.600 -0.478 0.000 1.348 72 M HN 0.533 nan 8.290 nan 0.000 0.407 73 A N 0.727 123.418 122.820 -0.215 0.000 1.883 73 A HA -0.196 4.121 4.320 -0.005 0.000 0.217 73 A C 2.173 179.699 177.584 -0.097 0.000 1.186 73 A CA 1.777 53.734 52.037 -0.133 0.000 0.624 73 A CB -0.614 18.309 19.000 -0.129 0.000 0.822 73 A HN 0.441 nan 8.150 nan 0.000 0.444 74 R N -0.676 119.760 120.500 -0.108 0.000 2.060 74 R HA -0.002 4.335 4.340 -0.005 0.000 0.225 74 R C 1.409 177.669 176.300 -0.068 0.000 1.155 74 R CA 1.234 57.287 56.100 -0.078 0.000 0.930 74 R CB -0.293 29.960 30.300 -0.078 0.000 0.829 74 R HN 0.172 nan 8.270 nan 0.000 0.433 75 K N 0.371 120.719 120.400 -0.086 0.000 2.551 75 K HA 0.146 4.463 4.320 -0.005 0.000 0.192 75 K C 0.404 176.977 176.600 -0.045 0.000 1.027 75 K CA 0.550 56.800 56.287 -0.062 0.000 1.059 75 K CB 0.236 32.691 32.500 -0.075 0.000 0.831 75 K HN 0.258 nan 8.250 nan 0.000 0.508 76 M N 0.452 120.022 119.600 -0.050 0.000 2.457 76 M HA 0.212 4.689 4.480 -0.005 0.000 0.300 76 M C -0.338 175.953 176.300 -0.015 0.000 1.141 76 M CA -0.625 54.663 55.300 -0.021 0.000 0.901 76 M CB 2.125 34.714 32.600 -0.019 0.000 1.687 76 M HN -0.149 nan 8.290 nan 0.000 0.449 77 K N 1.020 121.421 120.400 0.001 0.000 3.162 77 K HA -0.199 4.118 4.320 -0.005 0.000 0.268 77 K C 0.060 176.659 176.600 -0.003 0.000 1.062 77 K CA 0.759 57.047 56.287 0.002 0.000 0.769 77 K CB -1.519 30.981 32.500 0.000 0.000 1.274 77 K HN 0.893 nan 8.250 nan 0.000 0.478 78 D N 0.526 120.927 120.400 0.001 0.000 2.087 78 D HA -0.038 4.599 4.640 -0.005 0.000 0.203 78 D C 0.408 176.712 176.300 0.006 0.000 0.976 78 D CA 2.399 56.400 54.000 0.001 0.000 0.865 78 D CB 0.309 41.112 40.800 0.005 0.000 1.005 78 D HN 0.398 nan 8.370 nan 0.000 0.449 79 T N -0.670 113.893 114.554 0.014 0.000 5.111 79 T HA 0.103 4.449 4.350 -0.005 0.000 0.256 79 T C -1.068 173.647 174.700 0.025 0.000 0.925 79 T CA -0.600 61.509 62.100 0.015 0.000 0.924 79 T CB -0.998 67.877 68.868 0.012 0.000 0.719 79 T HN -0.001 nan 8.240 nan 0.000 0.384 80 D N 3.574 123.994 120.400 0.033 0.000 4.368 80 D HA 0.091 4.728 4.640 -0.005 0.000 0.202 80 D C 0.987 177.319 176.300 0.054 0.000 1.209 80 D CA 1.248 55.278 54.000 0.050 0.000 0.766 80 D CB 0.403 41.241 40.800 0.062 0.000 1.226 80 D HN 0.634 nan 8.370 nan 0.000 0.663 81 S N 2.351 118.085 115.700 0.056 0.000 2.655 81 S HA 0.148 4.614 4.470 -0.005 0.000 0.265 81 S C 1.289 175.938 174.600 0.081 0.000 1.240 81 S CA -0.805 57.429 58.200 0.056 0.000 0.986 81 S CB 1.467 64.694 63.200 0.044 0.000 0.985 81 S HN 0.349 nan 8.310 nan 0.000 0.562 82 E N 0.964 121.210 120.200 0.076 0.000 2.049 82 E HA -0.166 4.181 4.350 -0.005 0.000 0.198 82 E C 1.963 178.620 176.600 0.096 0.000 1.007 82 E CA 1.830 58.291 56.400 0.102 0.000 0.809 82 E CB -0.616 29.123 29.700 0.065 0.000 0.749 82 E HN 0.770 nan 8.360 nan 0.000 0.450 83 E N 0.637 120.871 120.200 0.057 0.000 2.051 83 E HA -0.191 4.156 4.350 -0.005 0.000 0.192 83 E C 1.984 178.628 176.600 0.074 0.000 0.991 83 E CA 1.649 58.074 56.400 0.041 0.000 0.799 83 E CB -0.218 29.497 29.700 0.026 0.000 0.748 83 E HN 0.487 nan 8.360 nan 0.000 0.449 84 E N 0.452 120.705 120.200 0.088 0.000 2.208 84 E HA -0.134 4.213 4.350 -0.005 0.000 0.193 84 E C 2.078 178.781 176.600 0.171 0.000 0.988 84 E CA 0.830 57.295 56.400 0.109 0.000 0.828 84 E CB -0.313 29.440 29.700 0.088 0.000 0.763 84 E HN 0.288 nan 8.360 nan 0.000 0.478 85 I N 1.008 121.701 120.570 0.206 0.000 2.286 85 I HA -0.210 3.957 4.170 -0.005 0.000 0.248 85 I C 2.804 179.179 176.117 0.429 0.000 1.115 85 I CA 1.036 62.530 61.300 0.323 0.000 1.392 85 I CB -0.175 38.010 38.000 0.308 0.000 1.065 85 I HN 0.021 nan 8.210 nan 0.000 0.418 86 R N 1.194 121.874 120.500 0.300 0.000 2.092 86 R HA -0.150 4.187 4.340 -0.005 0.000 0.231 86 R C 2.067 178.493 176.300 0.210 0.000 1.119 86 R CA 1.383 57.599 56.100 0.193 0.000 0.970 86 R CB -0.180 30.084 30.300 -0.060 0.000 0.864 86 R HN 0.367 nan 8.270 nan 0.000 0.440 87 E N -0.546 119.752 120.200 0.162 0.000 2.058 87 E HA -0.223 4.124 4.350 -0.005 0.000 0.194 87 E C 1.915 178.606 176.600 0.152 0.000 0.997 87 E CA 1.354 57.829 56.400 0.125 0.000 0.801 87 E CB -0.199 29.559 29.700 0.097 0.000 0.746 87 E HN 0.468 nan 8.360 nan 0.000 0.450 88 A N 1.045 124.010 122.820 0.242 0.000 1.898 88 A HA -0.181 4.136 4.320 -0.005 0.000 0.216 88 A C 1.988 179.770 177.584 0.329 0.000 1.181 88 A CA 1.085 53.312 52.037 0.317 0.000 0.620 88 A CB -0.760 18.526 19.000 0.476 0.000 0.819 88 A HN 0.334 nan 8.150 nan 0.000 0.442 89 F N 0.664 120.652 119.950 0.062 0.000 2.095 89 F HA -0.213 4.308 4.527 -0.011 0.000 0.298 89 F C 2.340 178.077 175.800 -0.105 0.000 1.104 89 F CA 2.193 59.987 58.000 -0.344 0.000 1.232 89 F CB -0.296 38.563 39.000 -0.235 0.000 0.987 89 F HN 0.185 nan 8.300 nan 0.000 0.475 90 R N 0.033 120.537 120.500 0.007 0.000 2.139 90 R HA -0.156 4.180 4.340 -0.005 0.000 0.243 90 R C 2.048 178.261 176.300 -0.146 0.000 1.145 90 R CA 1.680 57.729 56.100 -0.084 0.000 0.976 90 R CB -0.504 29.810 30.300 0.024 0.000 0.866 90 R HN 0.345 nan 8.270 nan 0.000 0.449 91 V N 0.248 120.084 119.914 -0.130 0.000 2.427 91 V HA -0.217 3.900 4.120 -0.005 0.000 0.248 91 V C 1.810 177.714 176.094 -0.315 0.000 1.051 91 V CA 1.693 63.858 62.300 -0.226 0.000 1.048 91 V CB -0.473 31.172 31.823 -0.297 0.000 0.666 91 V HN 0.227 nan 8.190 nan 0.000 0.456 92 F N -0.116 119.694 119.950 -0.233 0.000 2.234 92 F HA 0.049 4.572 4.527 -0.007 0.000 0.296 92 F C 1.457 177.064 175.800 -0.320 0.000 1.089 92 F CA 1.000 58.856 58.000 -0.241 0.000 1.343 92 F CB -0.126 38.708 39.000 -0.278 0.000 1.040 92 F HN 0.120 nan 8.300 nan 0.000 0.498 93 D N 0.923 121.103 120.400 -0.367 0.000 2.608 93 D HA -0.000 4.637 4.640 -0.005 0.000 0.224 93 D C 1.467 177.651 176.300 -0.194 0.000 1.123 93 D CA 0.131 53.908 54.000 -0.372 0.000 1.030 93 D CB -0.022 40.368 40.800 -0.684 0.000 1.093 93 D HN 0.120 nan 8.370 nan 0.000 0.497 94 K N 1.333 121.659 120.400 -0.124 0.000 2.034 94 K HA -0.248 4.069 4.320 -0.005 0.000 0.214 94 K C 1.209 177.758 176.600 -0.086 0.000 1.051 94 K CA 2.101 58.327 56.287 -0.101 0.000 0.931 94 K CB 0.095 32.527 32.500 -0.114 0.000 0.715 94 K HN 0.328 nan 8.250 nan 0.000 0.446 95 D N -1.386 118.971 120.400 -0.071 0.000 2.347 95 D HA -0.009 4.628 4.640 -0.005 0.000 0.215 95 D C 1.014 177.299 176.300 -0.024 0.000 0.976 95 D CA 0.991 54.964 54.000 -0.045 0.000 0.884 95 D CB -0.130 40.651 40.800 -0.032 0.000 0.915 95 D HN 0.483 nan 8.370 nan 0.000 0.526 96 G N 1.611 110.392 108.800 -0.033 0.000 2.176 96 G HA2 -0.352 3.605 3.960 -0.005 0.000 0.252 96 G HA3 -0.352 3.605 3.960 -0.005 0.000 0.252 96 G C 0.683 175.608 174.900 0.042 0.000 1.024 96 G CA 0.481 45.576 45.100 -0.008 0.000 0.755 96 G HN 0.604 nan 8.290 nan 0.000 0.507 97 N N 0.317 119.061 118.700 0.072 0.000 2.398 97 N HA 0.315 5.052 4.740 -0.005 0.000 0.188 97 N C 1.657 177.305 175.510 0.230 0.000 1.122 97 N CA 0.975 54.112 53.050 0.144 0.000 0.866 97 N CB -0.173 38.404 38.487 0.151 0.000 0.970 97 N HN 1.654 nan 8.380 nan 0.000 0.462 98 G N -0.988 107.910 108.800 0.163 0.000 2.175 98 G HA2 -0.245 3.712 3.960 -0.005 0.000 0.244 98 G HA3 -0.245 3.712 3.960 -0.005 0.000 0.244 98 G C -0.704 174.138 174.900 -0.095 0.000 0.982 98 G CA 0.215 45.361 45.100 0.076 0.000 0.641 98 G HN 0.427 nan 8.290 nan 0.000 0.527 99 Y N -0.154 120.259 120.300 0.188 0.000 2.331 99 Y HA 0.586 5.129 4.550 -0.011 0.000 0.326 99 Y C 0.589 176.515 175.900 0.042 0.000 1.020 99 Y CA -1.133 57.057 58.100 0.151 0.000 1.136 99 Y CB 1.255 39.772 38.460 0.095 0.000 1.157 99 Y HN 0.108 nan 8.280 nan 0.000 0.444 100 I N 3.996 124.646 120.570 0.134 0.000 2.421 100 I HA 0.110 4.277 4.170 -0.005 0.000 0.291 100 I C 0.500 176.678 176.117 0.102 0.000 1.089 100 I CA -0.006 61.317 61.300 0.038 0.000 1.354 100 I CB 0.376 38.372 38.000 -0.007 0.000 1.413 100 I HN 0.623 nan 8.210 nan 0.000 0.513 101 S N 4.965 120.711 115.700 0.077 0.000 2.632 101 S HA 0.450 4.917 4.470 -0.005 0.000 0.267 101 S C 1.278 175.917 174.600 0.064 0.000 1.276 101 S CA -0.276 57.964 58.200 0.067 0.000 0.998 101 S CB 1.784 65.010 63.200 0.044 0.000 0.953 101 S HN 0.692 nan 8.310 nan 0.000 0.547 102 A N 1.908 124.762 122.820 0.057 0.000 1.917 102 A HA 0.022 4.339 4.320 -0.005 0.000 0.219 102 A C 2.393 180.013 177.584 0.061 0.000 1.182 102 A CA 2.122 54.193 52.037 0.056 0.000 0.633 102 A CB -1.732 17.294 19.000 0.044 0.000 0.819 102 A HN 1.392 nan 8.150 nan 0.000 0.448 103 A N -0.506 122.343 122.820 0.049 0.000 1.902 103 A HA -0.167 4.150 4.320 -0.005 0.000 0.217 103 A C 1.937 179.564 177.584 0.073 0.000 1.181 103 A CA 1.666 53.734 52.037 0.051 0.000 0.623 103 A CB -0.503 18.512 19.000 0.026 0.000 0.818 103 A HN 0.651 nan 8.150 nan 0.000 0.443 104 E N -0.830 119.406 120.200 0.059 0.000 2.106 104 E HA -0.157 4.190 4.350 -0.005 0.000 0.192 104 E C 1.943 178.630 176.600 0.145 0.000 0.984 104 E CA 1.081 57.524 56.400 0.072 0.000 0.806 104 E CB -0.222 29.494 29.700 0.027 0.000 0.750 104 E HN 0.510 nan 8.360 nan 0.000 0.458 105 L N 1.540 122.852 121.223 0.148 0.000 2.017 105 L HA -0.188 4.148 4.340 -0.005 0.000 0.208 105 L C 2.396 179.370 176.870 0.174 0.000 1.073 105 L CA 1.805 56.769 54.840 0.207 0.000 0.745 105 L CB -0.391 41.757 42.059 0.148 0.000 0.894 105 L HN -0.066 nan 8.230 nan 0.000 0.432 106 R N -1.657 118.918 120.500 0.125 0.000 2.103 106 R HA -0.296 4.041 4.340 -0.005 0.000 0.242 106 R C 2.428 178.784 176.300 0.093 0.000 1.142 106 R CA 2.073 58.230 56.100 0.096 0.000 0.960 106 R CB -0.544 29.804 30.300 0.080 0.000 0.858 106 R HN 0.650 nan 8.270 nan 0.000 0.439 107 H N -0.343 118.741 119.070 0.023 0.000 2.326 107 H HA -0.049 4.506 4.556 -0.001 0.000 0.301 107 H C 1.926 177.241 175.328 -0.023 0.000 1.081 107 H CA 2.116 58.162 56.048 -0.003 0.000 1.334 107 H CB -0.065 29.689 29.762 -0.012 0.000 1.385 107 H HN 0.033 nan 8.280 nan 0.000 0.504 108 V N 0.557 120.489 119.914 0.029 0.000 2.358 108 V HA -0.297 3.820 4.120 -0.005 0.000 0.246 108 V C 2.501 178.535 176.094 -0.100 0.000 1.047 108 V CA 2.086 64.328 62.300 -0.097 0.000 1.035 108 V CB -0.527 31.184 31.823 -0.186 0.000 0.658 108 V HN 0.500 nan 8.190 nan 0.000 0.452 109 M N -0.511 119.090 119.600 0.001 0.000 2.108 109 M HA -0.185 4.292 4.480 -0.005 0.000 0.261 109 M C 2.274 178.543 176.300 -0.050 0.000 1.066 109 M CA 2.247 57.554 55.300 0.013 0.000 1.107 109 M CB -0.831 31.810 32.600 0.069 0.000 1.356 109 M HN 0.346 nan 8.290 nan 0.000 0.406 110 T N 0.341 114.848 114.554 -0.078 0.000 2.746 110 T HA -0.109 4.238 4.350 -0.005 0.000 0.267 110 T C 1.464 176.068 174.700 -0.159 0.000 1.039 110 T CA 1.531 63.567 62.100 -0.107 0.000 1.142 110 T CB -0.570 68.234 68.868 -0.108 0.000 0.866 110 T HN 0.475 nan 8.240 nan 0.000 0.444 111 N N 0.748 119.301 118.700 -0.245 0.000 2.104 111 N HA -0.022 4.715 4.740 -0.005 0.000 0.190 111 N C 1.818 177.222 175.510 -0.178 0.000 1.024 111 N CA 0.814 53.719 53.050 -0.242 0.000 0.853 111 N CB -0.265 38.041 38.487 -0.302 0.000 1.008 111 N HN 0.265 nan 8.380 nan 0.000 0.424 112 L N -0.423 120.700 121.223 -0.166 0.000 2.131 112 L HA -0.117 4.220 4.340 -0.005 0.000 0.210 112 L C 1.526 178.299 176.870 -0.161 0.000 1.092 112 L CA 1.206 55.944 54.840 -0.169 0.000 0.759 112 L CB -0.238 41.738 42.059 -0.139 0.000 0.903 112 L HN 0.459 nan 8.230 nan 0.000 0.435 113 G N -1.408 107.321 108.800 -0.119 0.000 2.192 113 G HA2 -0.154 3.802 3.960 -0.005 0.000 0.193 113 G HA3 -0.154 3.802 3.960 -0.005 0.000 0.193 113 G C 0.039 174.903 174.900 -0.059 0.000 0.999 113 G CA -0.533 44.511 45.100 -0.094 0.000 0.659 113 G HN 0.223 nan 8.290 nan 0.000 0.503 114 E N 1.280 121.453 120.200 -0.046 0.000 2.383 114 E HA 0.394 4.741 4.350 -0.005 0.000 0.264 114 E C 0.102 176.694 176.600 -0.013 0.000 1.050 114 E CA 0.085 56.476 56.400 -0.014 0.000 0.896 114 E CB 0.951 30.655 29.700 0.007 0.000 0.982 114 E HN 0.520 nan 8.360 nan 0.000 0.424 115 K N 2.040 122.439 120.400 -0.001 0.000 2.502 115 K HA 0.513 4.830 4.320 -0.005 0.000 0.254 115 K C -0.803 175.802 176.600 0.009 0.000 0.947 115 K CA -0.915 55.372 56.287 0.000 0.000 0.834 115 K CB 0.909 33.408 32.500 -0.002 0.000 1.112 115 K HN 0.264 nan 8.250 nan 0.000 0.427 116 L N -1.707 119.522 121.223 0.011 0.000 2.582 116 L HA 0.494 4.831 4.340 -0.005 0.000 0.257 116 L C -0.435 176.445 176.870 0.017 0.000 0.974 116 L CA -0.798 54.051 54.840 0.016 0.000 0.851 116 L CB 0.898 42.970 42.059 0.023 0.000 1.424 116 L HN 0.453 nan 8.230 nan 0.000 0.412 117 T N -0.633 113.931 114.554 0.016 0.000 2.868 117 T HA 0.183 4.530 4.350 -0.005 0.000 0.292 117 T C 0.562 175.274 174.700 0.020 0.000 1.028 117 T CA -0.119 61.990 62.100 0.016 0.000 1.059 117 T CB 0.575 69.451 68.868 0.013 0.000 0.991 117 T HN 0.672 nan 8.240 nan 0.000 0.531 118 D N 0.971 121.383 120.400 0.020 0.000 2.190 118 D HA -0.129 4.508 4.640 -0.005 0.000 0.200 118 D C 1.888 178.201 176.300 0.022 0.000 0.992 118 D CA 1.036 55.050 54.000 0.024 0.000 0.854 118 D CB -0.053 40.760 40.800 0.021 0.000 0.936 118 D HN 0.674 nan 8.370 nan 0.000 0.462 119 E N 1.157 121.368 120.200 0.018 0.000 2.058 119 E HA -0.199 4.148 4.350 -0.005 0.000 0.194 119 E C 1.800 178.411 176.600 0.018 0.000 0.997 119 E CA 1.291 57.700 56.400 0.016 0.000 0.801 119 E CB -0.008 29.700 29.700 0.013 0.000 0.746 119 E HN 0.322 nan 8.360 nan 0.000 0.450 120 E N -0.774 119.437 120.200 0.019 0.000 2.150 120 E HA -0.138 4.209 4.350 -0.005 0.000 0.193 120 E C 2.075 178.690 176.600 0.026 0.000 0.985 120 E CA 1.127 57.539 56.400 0.020 0.000 0.814 120 E CB 0.114 29.826 29.700 0.021 0.000 0.752 120 E HN 0.137 nan 8.360 nan 0.000 0.466 121 V N 1.790 121.723 119.914 0.031 0.000 2.323 121 V HA -0.228 3.889 4.120 -0.005 0.000 0.244 121 V C 1.664 177.779 176.094 0.035 0.000 1.041 121 V CA 1.837 64.161 62.300 0.039 0.000 1.025 121 V CB -0.434 31.417 31.823 0.047 0.000 0.656 121 V HN 0.203 nan 8.190 nan 0.000 0.451 122 D N 0.160 120.578 120.400 0.030 0.000 2.133 122 D HA -0.207 4.430 4.640 -0.005 0.000 0.195 122 D C 2.149 178.463 176.300 0.023 0.000 0.997 122 D CA 1.550 55.566 54.000 0.026 0.000 0.840 122 D CB -0.210 40.603 40.800 0.021 0.000 0.947 122 D HN 0.573 nan 8.370 nan 0.000 0.452 123 E N 0.108 120.319 120.200 0.019 0.000 2.038 123 E HA -0.157 4.190 4.350 -0.005 0.000 0.195 123 E C 2.297 178.905 176.600 0.013 0.000 1.000 123 E CA 0.928 57.337 56.400 0.014 0.000 0.803 123 E CB -0.126 29.582 29.700 0.012 0.000 0.750 123 E HN 0.253 nan 8.360 nan 0.000 0.448 124 M N 0.300 119.909 119.600 0.016 0.000 2.080 124 M HA -0.206 4.271 4.480 -0.005 0.000 0.260 124 M C 2.242 178.551 176.300 0.014 0.000 1.068 124 M CA 1.188 56.495 55.300 0.011 0.000 1.109 124 M CB -0.233 32.376 32.600 0.016 0.000 1.342 124 M HN 0.146 nan 8.290 nan 0.000 0.405 125 I N 0.180 120.767 120.570 0.027 0.000 2.127 125 I HA -0.301 3.866 4.170 -0.005 0.000 0.241 125 I C 2.392 178.529 176.117 0.033 0.000 1.075 125 I CA 1.852 63.175 61.300 0.038 0.000 1.334 125 I CB -1.166 36.862 38.000 0.045 0.000 1.040 125 I HN 0.350 nan 8.210 nan 0.000 0.405 126 R N 0.264 120.779 120.500 0.026 0.000 2.127 126 R HA -0.201 4.135 4.340 -0.005 0.000 0.238 126 R C 2.171 178.480 176.300 0.015 0.000 1.134 126 R CA 1.253 57.365 56.100 0.021 0.000 0.975 126 R CB -0.269 30.041 30.300 0.017 0.000 0.865 126 R HN 0.464 nan 8.270 nan 0.000 0.447 127 E N 0.290 120.495 120.200 0.009 0.000 2.077 127 E HA -0.161 4.186 4.350 -0.005 0.000 0.193 127 E C 1.647 178.245 176.600 -0.004 0.000 0.989 127 E CA 1.250 57.650 56.400 -0.001 0.000 0.800 127 E CB 0.042 29.737 29.700 -0.008 0.000 0.746 127 E HN 0.388 nan 8.360 nan 0.000 0.452 128 A N 0.462 123.283 122.820 0.002 0.000 2.178 128 A HA -0.039 4.278 4.320 -0.005 0.000 0.211 128 A C 0.780 178.379 177.584 0.025 0.000 1.157 128 A CA 0.250 52.288 52.037 0.003 0.000 0.780 128 A CB 0.159 19.164 19.000 0.007 0.000 0.828 128 A HN 0.135 nan 8.150 nan 0.000 0.476 129 D N 0.353 120.774 120.400 0.034 0.000 2.508 129 D HA 0.292 4.929 4.640 -0.005 0.000 0.224 129 D C 0.894 177.216 176.300 0.036 0.000 1.171 129 D CA -0.110 53.919 54.000 0.048 0.000 1.006 129 D CB -0.363 40.468 40.800 0.052 0.000 1.073 129 D HN 0.372 nan 8.370 nan 0.000 0.513 130 I N 1.381 121.970 120.570 0.032 0.000 2.252 130 I HA -0.201 3.965 4.170 -0.005 0.000 0.245 130 I C 1.749 177.883 176.117 0.028 0.000 1.102 130 I CA 1.055 62.368 61.300 0.022 0.000 1.385 130 I CB -0.041 37.966 38.000 0.012 0.000 1.064 130 I HN 0.334 nan 8.210 nan 0.000 0.414 131 D N 0.168 120.594 120.400 0.043 0.000 2.349 131 D HA 0.070 4.707 4.640 -0.005 0.000 0.215 131 D C 1.556 177.882 176.300 0.043 0.000 1.016 131 D CA 0.764 54.791 54.000 0.045 0.000 0.870 131 D CB 0.079 40.915 40.800 0.061 0.000 0.917 131 D HN 0.343 nan 8.370 nan 0.000 0.524 132 G N 1.378 110.204 108.800 0.043 0.000 2.141 132 G HA2 -0.278 3.679 3.960 -0.005 0.000 0.231 132 G HA3 -0.278 3.679 3.960 -0.005 0.000 0.231 132 G C 0.533 175.452 174.900 0.031 0.000 0.984 132 G CA 0.380 45.499 45.100 0.033 0.000 0.660 132 G HN 0.520 nan 8.290 nan 0.000 0.525 133 D N 0.202 120.628 120.400 0.043 0.000 2.340 133 D HA 0.354 4.991 4.640 -0.005 0.000 0.220 133 D C 1.822 178.135 176.300 0.022 0.000 1.039 133 D CA 0.600 54.614 54.000 0.024 0.000 0.866 133 D CB -0.646 40.165 40.800 0.019 0.000 0.913 133 D HN 1.592 nan 8.370 nan 0.000 0.523 134 G N -0.259 108.564 108.800 0.037 0.000 2.148 134 G HA2 -0.281 3.676 3.960 -0.005 0.000 0.254 134 G HA3 -0.281 3.676 3.960 -0.005 0.000 0.254 134 G C 0.034 174.967 174.900 0.056 0.000 0.981 134 G CA 0.447 45.569 45.100 0.037 0.000 0.670 134 G HN 0.518 nan 8.290 nan 0.000 0.528 135 Q N -1.420 118.435 119.800 0.091 0.000 2.587 135 Q HA 0.685 5.022 4.340 -0.005 0.000 0.293 135 Q C -1.016 175.094 176.000 0.184 0.000 1.083 135 Q CA -1.030 54.858 55.803 0.142 0.000 0.792 135 Q CB 2.770 31.619 28.738 0.185 0.000 1.484 135 Q HN 0.228 nan 8.270 nan 0.000 0.446 136 V N 2.816 122.854 119.914 0.207 0.000 2.350 136 V HA 0.199 4.316 4.120 -0.005 0.000 0.285 136 V C -0.231 176.031 176.094 0.279 0.000 1.014 136 V CA -0.755 61.674 62.300 0.216 0.000 0.831 136 V CB 0.907 32.847 31.823 0.194 0.000 1.000 136 V HN 0.749 nan 8.190 nan 0.000 0.433 137 N N 3.588 122.411 118.700 0.205 0.000 2.418 137 N HA 0.111 4.848 4.740 -0.005 0.000 0.283 137 N C 0.934 176.477 175.510 0.056 0.000 1.267 137 N CA -0.496 52.595 53.050 0.068 0.000 0.975 137 N CB 0.429 38.822 38.487 -0.158 0.000 1.167 137 N HN 0.435 nan 8.380 nan 0.000 0.581 138 Y N -0.600 119.433 120.300 -0.446 0.000 2.145 138 Y HA -0.145 4.405 4.550 -0.001 0.000 0.286 138 Y C 2.355 178.119 175.900 -0.228 0.000 1.145 138 Y CA 2.311 59.946 58.100 -0.775 0.000 1.148 138 Y CB -0.315 37.586 38.460 -0.932 0.000 0.981 138 Y HN 0.806 nan 8.280 nan 0.000 0.507 139 E N 0.008 120.088 120.200 -0.201 0.000 2.058 139 E HA -0.273 4.074 4.350 -0.005 0.000 0.194 139 E C 2.054 178.561 176.600 -0.155 0.000 0.997 139 E CA 1.871 58.159 56.400 -0.187 0.000 0.801 139 E CB -0.164 29.502 29.700 -0.056 0.000 0.746 139 E HN 0.668 nan 8.360 nan 0.000 0.450 140 E N -0.335 119.831 120.200 -0.058 0.000 2.085 140 E HA -0.203 4.144 4.350 -0.005 0.000 0.194 140 E C 1.860 178.454 176.600 -0.010 0.000 0.994 140 E CA 1.152 57.545 56.400 -0.012 0.000 0.801 140 E CB -0.259 29.472 29.700 0.050 0.000 0.743 140 E HN 0.321 nan 8.360 nan 0.000 0.453 141 F N 1.067 120.933 119.950 -0.139 0.000 2.069 141 F HA -0.266 4.265 4.527 0.006 0.000 0.298 141 F C 2.159 177.835 175.800 -0.206 0.000 1.113 141 F CA 1.246 59.170 58.000 -0.126 0.000 1.214 141 F CB -0.148 38.858 39.000 0.009 0.000 0.978 141 F HN -0.189 nan 8.300 nan 0.000 0.474 142 V N 0.056 119.803 119.914 -0.277 0.000 2.332 142 V HA -0.329 3.788 4.120 -0.005 0.000 0.248 142 V C 2.301 178.241 176.094 -0.258 0.000 1.055 142 V CA 2.061 64.154 62.300 -0.346 0.000 1.038 142 V CB -0.787 30.777 31.823 -0.431 0.000 0.651 142 V HN 0.322 nan 8.190 nan 0.000 0.450 143 Q N -1.205 118.476 119.800 -0.198 0.000 2.124 143 Q HA -0.152 4.184 4.340 -0.005 0.000 0.202 143 Q C 2.044 177.958 176.000 -0.143 0.000 0.977 143 Q CA 1.644 57.364 55.803 -0.139 0.000 0.850 143 Q CB -0.584 28.097 28.738 -0.096 0.000 0.901 143 Q HN 0.578 nan 8.270 nan 0.000 0.429 144 M N -0.798 118.696 119.600 -0.177 0.000 2.213 144 M HA -0.090 4.387 4.480 -0.005 0.000 0.263 144 M C 1.181 177.363 176.300 -0.196 0.000 1.062 144 M CA 1.378 56.573 55.300 -0.174 0.000 1.105 144 M CB -0.023 32.458 32.600 -0.198 0.000 1.385 144 M HN 0.128 nan 8.290 nan 0.000 0.417 145 M N -0.677 118.765 119.600 -0.263 0.000 2.476 145 M HA 0.010 4.487 4.480 -0.005 0.000 0.262 145 M C 1.849 178.068 176.300 -0.135 0.000 1.079 145 M CA 1.541 56.708 55.300 -0.223 0.000 1.104 145 M CB -1.955 30.476 32.600 -0.282 0.000 1.409 145 M HN 0.512 nan 8.290 nan 0.000 0.467 146 T N -1.985 112.498 114.554 -0.119 0.000 3.067 146 T HA 0.375 4.722 4.350 -0.005 0.000 0.257 146 T C 0.960 175.622 174.700 -0.064 0.000 1.105 146 T CA 0.318 62.370 62.100 -0.080 0.000 1.104 146 T CB -0.153 68.672 68.868 -0.071 0.000 0.925 146 T HN 0.240 nan 8.240 nan 0.000 0.498 147 A N 1.556 124.334 122.820 -0.071 0.000 2.313 147 A HA 0.467 4.784 4.320 -0.005 0.000 0.261 147 A C 0.606 178.162 177.584 -0.047 0.000 1.090 147 A CA -0.664 51.341 52.037 -0.054 0.000 0.807 147 A CB 0.264 19.231 19.000 -0.056 0.000 1.055 147 A HN 0.438 nan 8.150 nan 0.000 0.492 148 K N 0.000 120.379 120.400 -0.036 0.000 2.780 148 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 148 K CA 0.000 56.269 56.287 -0.029 0.000 0.838 148 K CB 0.000 32.486 32.500 -0.024 0.000 1.064 148 K HN 0.000 nan 8.250 nan 0.000 0.543